Research Article
Treatment of Acute Lymphoblastic Leukemia from Traditional Chinese Medicine
Table 6
Predicted bioactivity (pIC50) of MTX and TCM candidates using MLR, Bayesian, SVM, CoMFA and CoMSIA models.
| | Name | MLR | Bayesian | SVM | CoMFA | CoMSIA_EHDA* | CoMSIA_EHA** |
| | Adenosine triphosphate | 6.4559 | 5.8145 | 8.7175 | 7.9640 | 7.8600 | 7.8350 | | Methyl 6-O-digalloyl-beta-D-glucopyranoside (II) | 27.5044 | 5.1810 | 8.0157 | 6.9800 | 6.6030 | 5.5170 | | Methyl 4,6-di-O-galloyl-beta-D-glucopyranoside | 27.7317 | 5.4868 | 8.4131 | 7.5490 | 6.5980 | 5.9300 | | Methyl 6-O-digalloyl-beta-D-glucopyranoside | 26.7188 | 5.2477 | 7.8936 | 6.8980 | 6.6620 | 5.6840 | | Manninotriose | 29.1034 | 5.1934 | 5.9247 | 7.6470 | 6.2450 | 5.3700 | | Forsythiaside | 29.9821 | 5.3595 | 8.5713 | 7.7140 | 8.0830 | 7.8950 | | Isoacteoside | 27.6319 | 6.3265 | 8.1255 | 7.6550 | 7.7990 | 7.5430 | | Rehmannioside B | 26.7291 | 4.3032 | 7.3293 | 6.9990 | 6.8000 | 5.8300 | | Rehmannioside A | 30.3632 | 4.4182 | 9.3324 | 6.7480 | 5.8070 | 4.6750 | | Raffinose | 32.8592 | 5.1647 | 8.4766 | 6.9350 | 5.9620 | 4.2830 | | Cistanoside C | 26.1802 | 5.7174 | 8.2029 | 7.6060 | 8.0200 | 7.9640 | | Methyl 3,3,6-tri-O-galloyl-beta-D-glucopyranoside | 30.7405 | 6.0369 | 8.3193 | 6.7670 | 6.3240 | 6.6300 | | Stachyose | 40.5491 | 5.9779 | 8.5055 | 7.4300 | 5.6830 | 4.4510 | | Chlorogenic acid | 17.3951 | 4.2335 | 7.8897 | 7.8080 | 7.9640 | 7.7680 | | Jionoside D | 26.0421 | 5.5238 | 8.2089 | 7.5080 | 7.4900 | 7.2820 | | Isochlorogenic acid | 16.1484 | 4.4196 | 7.4839 | 7.1990 | 6.3590 | 6.4480 | | Jionoside C | 23.7203 | 5.6640 | 8.2741 | 7.7600 | 7.0800 | 6.9110 | | Rutin | 30.3096 | 5.6910 | 8.2465 | 6.5720 | 8.0190 | 7.6830 |
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The pIC50 experimental values of MTX was 8.5229.
EHDA model of CoMSIA.
EHA model of CoMSIA.
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